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4 results in Keywords: graph neural network

Theoretical and Computational Chemistry

MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

Jialu Wu, Yue Wan, Zhenxing Wu, Shengyu Zhang, Dongsheng Cao, Chang-Yu Hsieh, Tingjun Hou

Version 1 posted 11 July 2022

467

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2

Citations

Theoretical and Computational Chemistry

iEdgeDTA: integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

Natchanon suviriyapaisal, Duangdao wichadakul

Version 1 posted 20 February 2023

293

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Direction-based Graph Representation to Accelerate Stable Catalysts Discovery

Dong Hyeon Mok, Jongseung Kim, Seoin Back

Version 1 posted 30 September 2022

230

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"Heusler Alloys as Catalysts for Hydrogen Production by Ammonia Decomposition: Data-Driven Screening Via Graph Neural Networks"

Abhishek Agarwal, Sriram Goverapet Srinivasan, Beena Rai

Version 1 posted 29 March 2024

141

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